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X5X : Summary

Code

X5X

One-letter code

X

Molecule name

(2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},4~{S})-2-[(1~{R})-2-[[(5~{S})-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formula

C24 H34 N4 O7 S

Formal charge

0

Molecular weight

522.614 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C24H34N4O7S/c1-14(29)26-16(22(32)33)11-7-8-12-25-20(31)18(21-28-19(23(34)35)24(2,3)36-21)27-17(30)13-15-9-5-4-6-10-15/h4-6,9-10,16,18-19,21,28H,7-8,11-13H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)(H,34,35)/t16-,18+,19-,21+/m0/s1

IUPAC InChI key

JXFMICAVKFQPRG-GZMOKQHVSA-N
X5X

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-23

Last modified at

2024-07-26

Status

Released

Obsoleted

Not Assigned